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Neural Message Passing for Quantum Chemistry
v1v2 (latest)

Neural Message Passing for Quantum Chemistry

4 April 2017
Justin Gilmer
S. Schoenholz
Patrick F. Riley
Oriol Vinyals
George E. Dahl
ArXiv (abs)PDFHTML

Papers citing "Neural Message Passing for Quantum Chemistry"

50 / 3,253 papers shown
Title
Vision HgNN: An Electron-Micrograph is Worth Hypergraph of Hypernodes
Vision HgNN: An Electron-Micrograph is Worth Hypergraph of Hypernodes
Sakhinana Sagar Srinivas
Rajat Kumar Sarkar
Sreeja Gangasani
Venkataramana Runkana
105
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21 Aug 2024
EMCNet : Graph-Nets for Electron Micrographs Classification
EMCNet : Graph-Nets for Electron Micrographs Classification
Sakhinana Sagar Srinivas
Rajat Kumar Sarkar
Venkataramana Runkana
96
0
0
21 Aug 2024
Advancements in Molecular Property Prediction: A Survey of Single and
  Multimodal Approaches
Advancements in Molecular Property Prediction: A Survey of Single and Multimodal Approaches
Tanya Liyaqat
T. Ahmad
Chandni Saxena
85
3
0
18 Aug 2024
Distinguish Confusion in Legal Judgment Prediction via Revised Relation
  Knowledge
Distinguish Confusion in Legal Judgment Prediction via Revised Relation Knowledge
Nuo Xu
Peijie Wang
Junzhou Zhao
Feiyang Sun
Lin Lan
Jing Tao
Li Pan
Xiaohong Guan
AILaw
120
2
0
18 Aug 2024
Representation Learning of Geometric Trees
Representation Learning of Geometric Trees
Zheng Zhang
Allen Zhang
Ruth Nelson
Giorgio Ascoli
Liang Zhao
40
0
0
16 Aug 2024
HyperTaxel: Hyper-Resolution for Taxel-Based Tactile Signals Through
  Contrastive Learning
HyperTaxel: Hyper-Resolution for Taxel-Based Tactile Signals Through Contrastive Learning
Hongyu Li
Snehal Dikhale
Jinda Cui
Soshi Iba
Nawid Jamali
98
3
0
15 Aug 2024
RTAT: A Robust Two-stage Association Tracker for Multi-Object Tracking
RTAT: A Robust Two-stage Association Tracker for Multi-Object Tracking
Song Guo
Rujie Liu
N. Abe
VOT
78
0
0
14 Aug 2024
Computation-friendly Graph Neural Network Design by Accumulating
  Knowledge on Large Language Models
Computation-friendly Graph Neural Network Design by Accumulating Knowledge on Large Language Models
Jialiang Wang
Shimin Di
Hanmo Liu
Zhili Wang
Jiachuan Wang
Lei Chen
Xiaofang Zhou
83
0
0
13 Aug 2024
Joint Graph Rewiring and Feature Denoising via Spectral Resonance
Joint Graph Rewiring and Feature Denoising via Spectral Resonance
Jonas Linkerhagner
Cheng Shi
Ivan Dokmanić
239
0
0
13 Aug 2024
Fast-and-Frugal Text-Graph Transformers are Effective Link Predictors
Fast-and-Frugal Text-Graph Transformers are Effective Link Predictors
Andrei Catalin Coman
Christos Theodoropoulos
Marie-Francine Moens
James Henderson
88
0
0
13 Aug 2024
From Graphs to Qubits: A Critical Review of Quantum Graph Neural
  Networks
From Graphs to Qubits: A Critical Review of Quantum Graph Neural Networks
Andrea Ceschini
Francesco Mauro
Francesca De Falco
A. Sebastianelli
A. Verdone
A. Rosato
Bertrand Le Saux
Massimo Panella
Paolo Gamba
Silvia Liberata Ullo
GNNAI4CE
87
1
0
12 Aug 2024
Implicit Neural Representation For Accurate CFD Flow Field Prediction
Implicit Neural Representation For Accurate CFD Flow Field Prediction
L. D. Vito
Nils Pinnau
Simone Dey
AI4CE
102
1
0
12 Aug 2024
Body Transformer: Leveraging Robot Embodiment for Policy Learning
Body Transformer: Leveraging Robot Embodiment for Policy Learning
Carmelo Sferrazza
Dun-Ming Huang
Fangchen Liu
Jongmin Lee
Pieter Abbeel
LM&Ro
88
14
0
12 Aug 2024
A Methodological Report on Anomaly Detection on Dynamic Knowledge Graphs
A Methodological Report on Anomaly Detection on Dynamic Knowledge Graphs
Xiaohua Lu
Leshanshui Yang
84
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0
12 Aug 2024
LipidBERT: A Lipid Language Model Pre-trained on METiS de novo Lipid Library
LipidBERT: A Lipid Language Model Pre-trained on METiS de novo Lipid Library
Tianhao Yu
Cai Yao
Zhuorui Sun
Feng Shi
Lin Zhang
...
Xicheng Zhang
Jiali Zou
Wenshou Wang
C. Lai
Kai Wang
39
3
0
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Sampling Foundational Transformer: A Theoretical Perspective
Sampling Foundational Transformer: A Theoretical Perspective
Viet Anh Nguyen
Minh Lenhat
Khoa Nguyen
Duong Duc Hieu
Dao Huu Hung
Truong-Son Hy
110
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0
11 Aug 2024
Path-LLM: A Shortest-Path-based LLM Learning for Unified Graph
  Representation
Path-LLM: A Shortest-Path-based LLM Learning for Unified Graph Representation
Wenbo Shang
Xuliang Zhu
Xin Huang
102
5
0
10 Aug 2024
Decoding Quantum LDPC Codes Using Graph Neural Networks
Decoding Quantum LDPC Codes Using Graph Neural Networks
Vukan Ninkovic
O. Kundacina
D. Vukobratović
Christian Hager
Alexandre Graell i Amat
GNN
86
6
0
09 Aug 2024
Variational Bayesian Phylogenetic Inference with Semi-implicit Branch
  Length Distributions
Variational Bayesian Phylogenetic Inference with Semi-implicit Branch Length Distributions
Tianyu Xie
Frederick A. Matsen IV
M. Suchard
Cheng Zhang
54
1
0
09 Aug 2024
A Novel Spatiotemporal Coupling Graph Convolutional Network
A Novel Spatiotemporal Coupling Graph Convolutional Network
Fanghui Bi
68
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09 Aug 2024
Enhanced Prediction of Multi-Agent Trajectories via Control Inference
  and State-Space Dynamics
Enhanced Prediction of Multi-Agent Trajectories via Control Inference and State-Space Dynamics
Yu Zhang
Yongxiang Zou
Haoyu Zhang
Zeyu Liu
Houcheng Li
Long Cheng
AI4CE
74
1
0
08 Aug 2024
wav2graph: A Framework for Supervised Learning Knowledge Graph from
  Speech
wav2graph: A Framework for Supervised Learning Knowledge Graph from Speech
Khai-Nguyen Nguyen
Quy-Anh Dang
Tan-Hanh Pham
Truong-Son Hy
90
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08 Aug 2024
Beyond Over-smoothing: Uncovering the Trainability Challenges in Deep
  Graph Neural Networks
Beyond Over-smoothing: Uncovering the Trainability Challenges in Deep Graph Neural Networks
Jie Peng
Runlin Lei
Zhewei Wei
163
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TSC: A Simple Two-Sided Constraint against Over-Smoothing
TSC: A Simple Two-Sided Constraint against Over-Smoothing
Furong Peng
Kang Liu
Xuan Lu
Yuhua Qian
HongRen Yan
Chao Ma
115
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0
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Algorithm-Informed Graph Neural Networks for Leakage Detection and
  Localization in Water Distribution Networks
Algorithm-Informed Graph Neural Networks for Leakage Detection and Localization in Water Distribution Networks
Zepeng Zhang
Olga Fink
GNN
103
1
0
05 Aug 2024
MetaEnzyme: Meta Pan-Enzyme Learning for Task-Adaptive Redesign
MetaEnzyme: Meta Pan-Enzyme Learning for Task-Adaptive Redesign
Jiangbin Zheng
Han Zhang
Qianqing Xu
An-Ping Zeng
Stan Z. Li
75
3
0
05 Aug 2024
Spatial-temporal Graph Convolutional Networks with Diversified
  Transformation for Dynamic Graph Representation Learning
Spatial-temporal Graph Convolutional Networks with Diversified Transformation for Dynamic Graph Representation Learning
Ling Wang
Yixiang Huang
Hao Wu
67
0
0
05 Aug 2024
You Can't Ignore Either: Unifying Structure and Feature Denoising for
  Robust Graph Learning
You Can't Ignore Either: Unifying Structure and Feature Denoising for Robust Graph Learning
Tianmeng Yang
Jiahao Meng
Min Zhou
Yaming Yang
Yujing Wang
Xiangtai Li
Yunhai Tong
NoLa
79
1
0
01 Aug 2024
Non-convolutional Graph Neural Networks
Non-convolutional Graph Neural Networks
Yuanqing Wang
N. Scherer-Negenborn
GNN
96
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31 Jul 2024
MART: MultiscAle Relational Transformer Networks for Multi-agent
  Trajectory Prediction
MART: MultiscAle Relational Transformer Networks for Multi-agent Trajectory Prediction
Li Duan
Junseok Lee
Yeonguk Yu
G. Aragon-Camarasa
Kyoobin Lee
84
7
0
31 Jul 2024
Unveiling the Potential of Spiking Dynamics in Graph Representation
  Learning through Spatial-Temporal Normalization and Coding Strategies
Unveiling the Potential of Spiking Dynamics in Graph Representation Learning through Spatial-Temporal Normalization and Coding Strategies
M. Xu
Huifeng Yin
Yujie Wu
Guoqi Li
Faqiang Liu
Jing Pei
Shuai Zhong
Lei Deng
65
0
0
30 Jul 2024
Distribution Learning for Molecular Regression
Distribution Learning for Molecular Regression
Nima Shoghi
Pooya Shoghi
Anuroop Sriram
Abhishek Das
OOD
126
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xAI-Drop: Don't Use What You Cannot Explain
xAI-Drop: Don't Use What You Cannot Explain
Vincenzo Marco De Luca
Antonio Longa
Andrea Passerini
Pietro Lio
116
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RelBench: A Benchmark for Deep Learning on Relational Databases
RelBench: A Benchmark for Deep Learning on Relational Databases
Joshua Robinson
Rishabh Ranjan
Weihua Hu
Kexin Huang
Jiaqi Han
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J. E. Lenssen
Yiwen Yuan
Zecheng Zhang
Xinwei He
J. Leskovec
80
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Decomposing heterogeneous dynamical systems with graph neural networks
Decomposing heterogeneous dynamical systems with graph neural networks
Cédric Allier
Magdalena C. Schneider
Michael Innerberger
Larissa Heinrich
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S. Saalfeld
CMLAI4CE
78
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Graph Neural Networks for Virtual Sensing in Complex Systems: Addressing Heterogeneous Temporal Dynamics
Graph Neural Networks for Virtual Sensing in Complex Systems: Addressing Heterogeneous Temporal Dynamics
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C. Taal
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Olga Fink
AI4CE
82
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Graph Neural Networks: A suitable Alternative to MLPs in Latent 3D
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Graph Neural Networks: A suitable Alternative to MLPs in Latent 3D Medical Image Classification?
Johannes Kiechle
Daniel M. Lang
Stefan M. Fischer
Lina Felsner
J. Peeken
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MedIm
70
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Large-scale Time-Varying Portfolio Optimisation using Graph Attention Networks
Large-scale Time-Varying Portfolio Optimisation using Graph Attention Networks
Kamesh Korangi
Christophe Mues
Cristián Bravo
76
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Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance
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Diff4VS: HIV-inhibiting Molecules Generation with Classifier Guidance Diffusion for Virtual Screening
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Changjie Chen
Bing Liang
Yijia Zhang
47
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Subgraph Clustering and Atom Learning for Improved Image Classification
Subgraph Clustering and Atom Learning for Improved Image Classification
Aryan Singh
Pepijn Van de Ven
Ciarán Eising
Patrick Denny
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45
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Graph Structure Prompt Learning: A Novel Methodology to Improve
  Performance of Graph Neural Networks
Graph Structure Prompt Learning: A Novel Methodology to Improve Performance of Graph Neural Networks
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Kunhao Li
Shaojie Wang
Zhaohong Jia
Wentao Zhu
Sharad Mehrotra
GNN
90
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Expanding the Scope: Inductive Knowledge Graph Reasoning with
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Yuanning Cui
Wei Hu
ReLMLRMAI4CE
85
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ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms
  and Unmasking Reactivity Hotspots
ReactAIvate: A Deep Learning Approach to Predicting Reaction Mechanisms and Unmasking Reactivity Hotspots
Ajnabiul Hoque
Manajit Das
Mayank Baranwal
R. B. Sunoj
47
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0
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Metric Learning for Clifford Group Equivariant Neural Networks
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Riccardo Ali
Paulina Kulyt.e
Haitz Sáez de Ocáriz Borde
Pietro Lio
69
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Beyond Euclid: An Illustrated Guide to Modern Machine Learning with
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Beyond Euclid: An Illustrated Guide to Modern Machine Learning with Geometric, Topological, and Algebraic Structures
Sophia Sanborn
Johan Mathe
Mathilde Papillon
Domas Buracas
Hansen Lillemark
Christian Shewmake
Abby Bertics
Xavier Pennec
Nina Miolane
94
8
0
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GOFA: A Generative One-For-All Model for Joint Graph Language Modeling
GOFA: A Generative One-For-All Model for Joint Graph Language Modeling
Lecheng Kong
Jiarui Feng
Hao Liu
Chengsong Huang
Jiaxin Huang
Yixin Chen
Muhan Zhang
AI4CE
153
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Robust Generalization of Graph Neural Networks for Carrier Scheduling
Robust Generalization of Graph Neural Networks for Carrier Scheduling
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Carlos Pérez-Penichet
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Dejan Kostic
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Thiemo Voigt
51
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Synchronous Diffusion for Unsupervised Smooth Non-Rigid 3D Shape
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Zorah Laehner
Florian Bernard
DiffM
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A review of graph neural network applications in mechanics-related
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Haoran Li
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H. Attar
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AI4CE
138
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Graph Reasoning Networks
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Markus Zopf
Francesco Alesiani
GNNNAIAI4CE
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